data_OET
# 
_chem_comp.id                                    OET 
_chem_comp.name                                  "ETHYL GROUP" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ETH 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        29.061 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OET 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
OET C1  C1  C 0 1 N N N 25.470 12.913 25.258 0.000  0.000  -0.765 C1  OET 1 
OET C2  C2  C 0 1 N N N 26.594 13.792 24.756 0.000  0.000  0.765  C2  OET 2 
OET H11 1H1 H 0 1 N N N 24.582 13.477 24.888 -0.894 0.505  -1.128 H11 OET 3 
OET H12 2H1 H 0 1 N N N 25.521 11.842 24.949 0.009  -1.027 -1.128 H12 OET 4 
OET H21 1H2 H 0 1 N N N 26.583 14.008 23.662 -0.009 1.027  1.128  H21 OET 5 
OET H22 2H2 H 0 1 N N N 26.618 14.745 25.332 -0.885 -0.522 1.128  H22 OET 6 
OET H23 3H2 H 0 1 N N N 27.578 13.357 25.049 0.894  -0.505 1.128  H23 OET 7 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
OET C1 C2  SING N N 1 
OET C1 H11 SING N N 2 
OET C1 H12 SING N N 3 
OET C2 H21 SING N N 4 
OET C2 H22 SING N N 5 
OET C2 H23 SING N N 6 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
OET SMILES           ACDLabs              10.04 CC                        
OET InChI            InChI                1.02b InChI=1/C2H6/c1-2/h1-2H3  
OET InChIKey         InChI                1.02b OTMSDBZUPAUEDD-UHFFFAOYAK 
OET SMILES_CANONICAL CACTVS               3.341 [CH2]C                    
OET SMILES           CACTVS               3.341 [CH2]C                    
OET SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[CH2]                    
OET SMILES           "OpenEye OEToolkits" 1.5.0 C[CH2]                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
OET "SYSTEMATIC NAME" ACDLabs              10.04 ethane 
OET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethane 
# 
